3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane

C145H187N12O15S3+3 — CID 158094248

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane

3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane (PubChem CID 158094248) has the molecular formula C145H187N12O15S3+3 and a molecular weight of 2434.36 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane
• PubChem CID: 158094248
• Molecular Formula: C145H187N12O15S3+3
• Molecular Weight: 2434.36 g/mol
• Exact Mass: 2432.34
• IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane
• SMILES: CC.CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OC(c3cc[n+](C)cc3)C(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OCc3ccc[n+](C)c3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2N(C)C(=O)OCc2cc[n+](C)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C51H67N4O5S.C47H59N4O5S.C45H55N4O5S.C2H6/c1-11-12-17-32-54-42-22-15-13-20-40(42)50(5,6)44(54)28-26-37-24-25-38(46(37)53(10)48(56)60-47(49(2,3)4)39-30-34-52(9)35-31-39)27-29-45-51(7,8)41-21-14-16-23-43(41)55(45)33-18-19-36-61(57,58)59;1-8-9-14-30-50-40-21-12-10-19-38(40)46(2,3)42(50)27-25-36-23-24-37(44(36)49(7)45(52)56-34-35-18-17-29-48(6)33-35)26-28-43-47(4,5)39-20-11-13-22-41(39)51(43)31-15-16-32-57(53,54)55;1-8-9-27-48-38-17-12-10-15-36(38)44(2,3)40(48)23-21-34-19-20-35(42(34)47(7)43(50)54-32-33-25-29-46(6)30-26-33)22-24-41-45(4,5)37-16-11-13-18-39(37)49(41)28-14-31-55(51,52)53;1-2/h13-16,20-23,26-31,34-35,47H,11-12,17-19,24-25,32-33,36H2,1-10H3;10-13,17-22,25-29,33H,8-9,14-16,23-24,30-32,34H2,1-7H3;10-13,15-18,21-26,29-30H,8-9,14,19-20,27-28,31-32H2,1-7H3;1-2H3/q3*+1
• InChIKey: FOMCEULRSGUWKY-UHFFFAOYSA-N
• XLogP: 28.48
• TPSA: 290.61 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2434.36
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane?

The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane (CID 158094248) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane is CC.CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OC(c3cc[n+](C)cc3)C(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OCc3ccc[n+](C)c3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2N(C)C(=O)OCc2cc[n+](C)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane?

The InChIKey is FOMCEULRSGUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N4O5S.C47H59N4O5S.C45H55N4O5S.C2H6/c1-11-12-17-32-54-42-22-15-13-20-40(42)50(5,6)44(54)28-26-37-24-25-38(46(37)53(10)48(56)60-47(49(2,3)4)39-30-34-52(9)35-31-39)27-29-45-51(7,8)41-21-14-16-23-43(41)55(45)33-18-19-36-61(57,58)59;1-8-9-14-30-50-40-21-12-10-19-38(40)46(2,3)42(50)27-25-36-23-24-37(44(36)49(7)45(52)56-34-35-18-17-29-48(6)33-35)26-28-43-47(4,5)39-20-11-13-22-41(39)51(43)31-15-16-32-57(53,54)55;1-8-9-27-48-38-17-12-10-15-36(38)44(2,3)40(48)23-21-34-19-20-35(42(34)47(7)43(50)54-32-33-25-29-46(6)30-26-33)22-24-41-45(4,5)37-16-11-13-18-39(37)49(41)28-14-31-55(51,52)53;1-2/h13-16,20-23,26-31,34-35,47H,11-12,17-19,24-25,32-33,36H2,1-10H3;10-13,17-22,25-29,33H,8-9,14-16,23-24,30-32,34H2,1-7H3;10-13,15-18,21-26,29-30H,8-9,14,19-20,27-28,31-32H2,1-7H3;1-2H3/q3*+1;.

What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane?

3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane has a molecular weight of 2434.36 g/mol, XLogP of 28.48, 43 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[methyl-[(1-methylpyridin-1-ium-4-yl)methoxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;4-[(2E)-2-[(2E)-2-[2-[[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]carbonyl-methylamino]-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;ethane is sourced from PubChem (CID 158094248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).